FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 7 best compound-target hits listed 7 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).

Compounds × targets matrix

Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Compound Best Mean Targets T01T03T07T08T11T18T20
Z49733996 0.858 0.817 5 0.78 0.86 0.85 0.80 0.79
Z49733996 0.830 0.830 2 0.83 0.83

Best compound-target hits

The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z49733996 T07
native IFP available
 T07
selection_import_t07
 0.858 1.000 0.596 native_similarity final_rank_score -26.2076 -1.02208 17 3 Pose
Z49733996 T08
native IFP available
 T08
selection_import_t08
 0.851 1.000 0.576 native_similarity final_rank_score -30.4758 -1.09663 17 6 Pose
Z49733996 T01
native IFP available
 T01
selection_import_t01
 0.830 1.000 0.514 native_similarity final_rank_score -28.5944 -0.854771 19 8 Pose
Z49733996 T11
native IFP available
 T11
selection_import_t11
 0.830 1.000 0.513 native_similarity final_rank_score -17.6105 -0.808912 18 2 Pose
Z49733996 T18
native IFP available
 T18
selection_import_t18
 0.804 1.000 0.441 native_similarity final_rank_score -18.1885 -0.709612 16 3 Pose
Z49733996 T20
native IFP available
 T20
selection_import_t20
 0.793 1.000 0.410 native_similarity final_rank_score -22.6991 -0.714979 11 5 Pose
Z49733996 T03
native IFP available
 T03
selection_import_t03
 0.777 1.000 0.364 native_similarity final_rank_score -31.83 -0.990097 16 7 Pose